6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone

C58H70N8O10 — CID 160635542

IUPAC6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone
SMILESCCC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)CC(Cc2ccccc2)NC(=O)C2CCCN2C1=O.O=C1CC(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(Cc2ccccc2)N1
InChIInChI=1S/C31H38N4O5.C27H32N4O5/c1-2-24(36)15-16-25-31(40)35-17-9-14-27(35)30(39)32-23(18-21-10-5-3-6-11-21)20-28(37)33-26(29(38)34-25)19-22-12-7-4-8-13-22;32-17-22-27(36)31-13-7-12-23(31)26(35)28-20(14-18-8-3-1-4-9-18)16-24(33)29-21(25(34)30-22)15-19-10-5-2-6-11-19/h3-8,10-13,23,25-27H,2,9,14-20H2,1H3,(H,32,39)(H,33,37)(H,34,38);1-6,8-11,20-23,32H,7,12-17H2,(H,28,35)(H,29,33)(H,30,34)
InChIKeyRIMKYFDMMMIWHG-UHFFFAOYSA-N
MW1039.24 g/mol
LogP2.39
Rot. Bonds13

About 6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone

6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone (PubChem CID 160635542) has the molecular formula C58H70N8O10 and a molecular weight of 1039.24 g/mol. Its IUPAC name is 6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone.

Molecular Properties

Compound Name6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone
PubChem CID160635542
Molecular FormulaC58H70N8O10
Molecular Weight1039.24 g/mol
Exact Mass1038.52
IUPAC Name6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone
SMILESCCC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)CC(Cc2ccccc2)NC(=O)C2CCCN2C1=O.O=C1CC(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(Cc2ccccc2)N1
InChIInChI=1S/C31H38N4O5.C27H32N4O5/c1-2-24(36)15-16-25-31(40)35-17-9-14-27(35)30(39)32-23(18-21-10-5-3-6-11-21)20-28(37)33-26(29(38)34-25)19-22-12-7-4-8-13-22;32-17-22-27(36)31-13-7-12-23(31)26(35)28-20(14-18-8-3-1-4-9-18)16-24(33)29-21(25(34)30-22)15-19-10-5-2-6-11-19/h3-8,10-13,23,25-27H,2,9,14-20H2,1H3,(H,32,39)(H,33,37)(H,34,38);1-6,8-11,20-23,32H,7,12-17H2,(H,28,35)(H,29,33)(H,30,34)
InChIKeyRIMKYFDMMMIWHG-UHFFFAOYSA-N
XLogP2.39
TPSA252.52 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.24
LogP ≤ 52.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone with MolForge

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Related Compounds

[(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate
CID 15974665
(3S,9S,12S,15S,18S,21S,24S)-12,21-dibenzyl-15,18-bis(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
CID 163103614
3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
CID 11073170
3-[(3S,6S,9S,12S,15S,18S,21S,24S)-12,15-dibenzyl-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]propanamide
CID 71579954
(3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160882
(3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone
CID 53390607
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
(3S,9S,12S,18S,21S,27S,30S,33S,36S)-33-benzyl-9-[(2S)-butan-2-yl]-27-(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-1,7,10,16,19,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.021,25]nonatriacontane-2,8,11,17,20,26,29,32,35-nonone
CID 10557956
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrakis(3-aminopropyl)-3,21-dibenzyl-9,27-didecyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 71454654
(3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 58726048
3-[(3S,6S,9S,12R,15R,18R,22R,25R)-6,12,18-tris(2-amino-2-oxoethyl)-9-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-22-(10-methylundecyl)-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
CID 102055038
2-[(3S,6S,9S,12S,16R,19S,22S,25S)-6,22-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-[(11S)-11-methyltridecyl]-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]acetic acid
CID 162967018

Frequently Asked Questions

What is the IUPAC name of 6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone?
The IUPAC name of 6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone (CID 160635542) is 6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone.
What is the SMILES notation for 6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone?
The canonical SMILES for 6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone is CCC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)CC(Cc2ccccc2)NC(=O)C2CCCN2C1=O.O=C1CC(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(Cc2ccccc2)N1.
What is the InChIKey of 6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone?
The InChIKey is RIMKYFDMMMIWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5.C27H32N4O5/c1-2-24(36)15-16-25-31(40)35-17-9-14-27(35)30(39)32-23(18-21-10-5-3-6-11-21)20-28(37)33-26(29(38)34-25)19-22-12-7-4-8-13-22;32-17-22-27(36)31-13-7-12-23(31)26(35)28-20(14-18-8-3-1-4-9-18)16-24(33)29-21(25(34)30-22)15-19-10-5-2-6-11-19/h3-8,10-13,23,25-27H,2,9,14-20H2,1H3,(H,32,39)(H,33,37)(H,34,38);1-6,8-11,20-23,32H,7,12-17H2,(H,28,35)(H,29,33)(H,30,34).
What are the key properties of 6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone?
6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone has a molecular weight of 1039.24 g/mol, XLogP of 2.39, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone is sourced from PubChem (CID 160635542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).